BioLiP

PDB

BioLiP

PDB CCD ID:

468

Number of entries in BioLiP:

Chemical formula:

C18 H23 Cl N2 O2

InChI:

InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1

InChIKey:

NJNMAZNXKKBTPS-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1c(Cl)cccc1NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2
ACDLabs 10.04	Clc1cccc(c1C)NC(=O)C3CC(=O)N(C2CCCCC2)C3
OpenEye OEToolkits 1.5.0	Cc1c(cccc1Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3
OpenEye OEToolkits 1.5.0	Cc1c(cccc1Cl)NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3
CACTVS 3.341	Cc1c(Cl)cccc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2

Name:

(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

DrugBank:

DB07090

ZINC:

ZINC000006700734

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).